(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid

C36H34F2N2O7 — CID 164621286

About (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid

(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 164621286) has the molecular formula C36H34F2N2O7 and a molecular weight of 644.67 g/mol. Its IUPAC name is (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 164621286
• Molecular Formula: C36H34F2N2O7
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.23
• IUPAC Name: (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1cc(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@@H](C(=O)O)[C@H](C)O
• InChI: InChI=1S/C36H34F2N2O7/c1-21-14-27(17-32(29(21)19-40-34(23(3)41)35(42)43)46-20-25-7-4-6-24(15-25)18-39)47-36(37,38)30-9-5-8-28(22(30)2)26-10-11-31-33(16-26)45-13-12-44-31/h4-11,14-17,23,34,40-41H,12-13,19-20H2,1-3H3,(H,42,43)/t23-,34+/m0/s1
• InChIKey: HUDIJNRQOSJVTM-OHWKKVTOSA-N
• XLogP: 6.24
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid (CID 164621286) is (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid is Cc1cc(OC(F)(F)c2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@@H](C(=O)O)[C@H](C)O.

What is the InChIKey of (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is HUDIJNRQOSJVTM-OHWKKVTOSA-N. The full InChI is InChI=1S/C36H34F2N2O7/c1-21-14-27(17-32(29(21)19-40-34(23(3)41)35(42)43)46-20-25-7-4-6-24(15-25)18-39)47-36(37,38)30-9-5-8-28(22(30)2)26-10-11-31-33(16-26)45-13-12-44-31/h4-11,14-17,23,34,40-41H,12-13,19-20H2,1-3H3,(H,42,43)/t23-,34+/m0/s1.

What are the key properties of (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid?

(2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 644.67 g/mol, XLogP of 6.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-difluoromethoxy]-6-methylphenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 164621286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).